N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

C34H42N2O5 — CID 3641611

About N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 3641611) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 3641611
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: COCC1CCCN1CC1OC(c2ccc(-c3cccc(CNC(C)=O)c3)cc2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C34H42N2O5/c1-23-32(20-36-17-5-8-31(36)22-39-3)40-34(41-33(23)28-11-9-25(21-37)10-12-28)29-15-13-27(14-16-29)30-7-4-6-26(18-30)19-35-24(2)38/h4,6-7,9-16,18,23,31-34,37H,5,8,17,19-22H2,1-3H3,(H,35,38)
• InChIKey: TWHBSNQGXCRITD-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The IUPAC name of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 3641611) is N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is COCC1CCCN1CC1OC(c2ccc(-c3cccc(CNC(C)=O)c3)cc2)OC(c2ccc(CO)cc2)C1C.

What is the InChIKey of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The InChIKey is TWHBSNQGXCRITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-23-32(20-36-17-5-8-31(36)22-39-3)40-34(41-33(23)28-11-9-25(21-37)10-12-28)29-15-13-27(14-16-29)30-7-4-6-26(18-30)19-35-24(2)38/h4,6-7,9-16,18,23,31-34,37H,5,8,17,19-22H2,1-3H3,(H,35,38).

What are the key properties of N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 558.72 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 3641611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).